GENERAL INFO
| Title: | imibenconazole_cis_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208814 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.723482 |
| Cl2 | C21 | 1.733037 |
| Cl3 | C24 | 1.729461 |
| S4 | C10 | 1.831067 |
| S4 | C11 | 1.801125 |
| N5 | C9 | 1.434765 |
| N5 | N7 | 1.334274 |
| N5 | C18 | 1.333904 |
| N6 | C15 | 1.385597 |
| N6 | C11 | 1.254658 |
| N7 | C25 | 1.307242 |
| N8 | C25 | 1.347890 |
| N8 | C18 | 1.309766 |
| C9 | C11 | 1.506773 |
| C9 | H27 | 1.092881 |
| C9 | H26 | 1.090251 |
| C10 | C12 | 1.495640 |
| C10 | H28 | 1.091746 |
| C10 | H29 | 1.090239 |
| C12 | C13 | 1.394392 |
| C12 | C14 | 1.387365 |
| C13 | C16 | 1.381281 |
| C13 | H30 | 1.082952 |
| C14 | C17 | 1.389290 |
| C14 | H31 | 1.083110 |
| C15 | C19 | 1.397352 |
| C15 | C20 | 1.393349 |
| C16 | C21 | 1.388831 |
| C16 | H32 | 1.081424 |
| C17 | C21 | 1.381317 |
| C17 | H33 | 1.081145 |
| C18 | H34 | 1.078473 |
| C19 | C22 | 1.383286 |
| C20 | C23 | 1.383518 |
| C20 | H35 | 1.080328 |
| C22 | C24 | 1.384092 |
| C22 | H36 | 1.080558 |
| C23 | C24 | 1.384922 |
| C23 | H37 | 1.081141 |
| C25 | H38 | 1.078901 |
Solvation input
| CPCM Dielectric | -0.03057305Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.53389273 | Eh |
| Nuclear Repulsion | 2873.72665095 | Eh |
| Electronic Energy | -5527.26054368 | Eh |
| One Electron Energy | -9363.11265292 | Eh |
| Two Electron Energy | 3835.85210924 | Eh |
| Potential Energy | -5300.77478905 | Eh |
| Kinetic Energy | 2647.24089632 | Eh |
| Virial Ratio | 2.00237719 | |
| Dispersion correction | -0.028697191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.40248 | 0.59354 | 1.99602 |
| y | -24.03237 | 22.34655 | -1.68582 |
| z | -3.77849 | 2.30782 | -1.47067 |
| μ [Debye] | 7.62072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53389273 | Eh |
| Final Single Point Energy | -2653.56258992 | |
| CPCM Dielectric | -0.03057305 | Eh |
| Nuclear Repulsion | 2873.72665095 | Eh |
| Dispersion correction | -0.028697191 | Eh |
Report data
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